5-{2-[(2-methoxyethyl)amino]ethyl}-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 826276
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: N1(C(=O)CCC1CCNCCOC)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COCCNCCC1CCC(=O)N1Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O3/c1-24-11-10-21-9-8-14-4-7-16(23)22(14)12-13-2-5-15(6-3-13)25-17(18,19)20/h2-3,5-6,14,21H,4,7-12H2,1H3
• InChIKey: ZBZOQBDHWVLRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(2-methoxyethyl)amino]ethyl}-1-[4-(trifluoromethoxy)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.685389
• LogD (pH = 7.4): 0.28143647
• Log P: 2.5079994
• 摩尔折射率: 83.141 cm^3
• 极化性: 33.263577 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.13
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8